tert-butyl 3-chloro-2-iodobenzoate

C11H12ClIO2 — CID 135393983

IUPACtert-butyl 3-chloro-2-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(Cl)c1I
InChIInChI=1S/C11H12ClIO2/c1-11(2,3)15-10(14)7-5-4-6-8(12)9(7)13/h4-6H,1-3H3
InChIKeyFMDQXMRHPRAWBU-UHFFFAOYSA-N
MW338.57 g/mol
LogP3.90
Rot. Bonds1

About tert-butyl 3-chloro-2-iodobenzoate

tert-butyl 3-chloro-2-iodobenzoate (PubChem CID 135393983) has the molecular formula C11H12ClIO2 and a molecular weight of 338.57 g/mol. Its IUPAC name is tert-butyl 3-chloro-2-iodobenzoate.

Molecular Properties

Compound Nametert-butyl 3-chloro-2-iodobenzoate
PubChem CID135393983
Molecular FormulaC11H12ClIO2
Molecular Weight338.57 g/mol
Exact Mass337.96
IUPAC Nametert-butyl 3-chloro-2-iodobenzoate
SMILESCC(C)(C)OC(=O)c1cccc(Cl)c1I
InChIInChI=1S/C11H12ClIO2/c1-11(2,3)15-10(14)7-5-4-6-8(12)9(7)13/h4-6H,1-3H3
InChIKeyFMDQXMRHPRAWBU-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.57
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-chloro-2-iodobenzoate?
The IUPAC name of tert-butyl 3-chloro-2-iodobenzoate (CID 135393983) is tert-butyl 3-chloro-2-iodobenzoate.
What is the SMILES notation for tert-butyl 3-chloro-2-iodobenzoate?
The canonical SMILES for tert-butyl 3-chloro-2-iodobenzoate is CC(C)(C)OC(=O)c1cccc(Cl)c1I.
What is the InChIKey of tert-butyl 3-chloro-2-iodobenzoate?
The InChIKey is FMDQXMRHPRAWBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClIO2/c1-11(2,3)15-10(14)7-5-4-6-8(12)9(7)13/h4-6H,1-3H3.
What are the key properties of tert-butyl 3-chloro-2-iodobenzoate?
tert-butyl 3-chloro-2-iodobenzoate has a molecular weight of 338.57 g/mol, XLogP of 3.90, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-chloro-2-iodobenzoate is sourced from PubChem (CID 135393983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).